aza-pyrene-3+OCH3 C16H11NO
P3_081c1afebd · SMILES COc1cc2ccc3cccc4cnc(c1)c2c34 · InChIKey AUJIECROGUYCNB-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
81 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 56.2 | 65.1 | +8.9 |
| 2 | 97.9 | 111.8 | +13.9 |
| 3 | 160.9 | 173.1 | +12.2 |
| 4 | 182.4 | 190.5 | +8.1 |
| 5 | 192.1 | 201.2 | +9.1 |
| 6 | 216.2 | 217.8 | +1.6 |
| 7 | 250.2 | 245.6 | -4.6 |
| 8 | 264.5 | 269.4 | +4.9 |
| 9 | 319.6 | 323.0 | +3.4 |
| 10 | 358.2 | 368.7 | +10.5 |
| 11 | 378.0 | 382.0 | +4.0 |
| 12 | 416.9 | 432.0 | +15.1 |
| 13 | 457.8 | 463.5 | +5.8 |
| 14 | 480.3 | 482.2 | +1.9 |
| 15 | 509.1 | 515.3 | +6.2 |
| 16 | 520.3 | 532.1 | +11.8 |
| 17 | 526.6 | 533.6 | +7.0 |
| 18 | 545.9 | 551.4 | +5.5 |
| 19 | 551.0 | 563.5 | +12.5 |
| 20 | 581.6 | 584.9 | +3.3 |
| 21 | 599.3 | 604.2 | +4.9 |
| 22 | 624.0 | 629.2 | +5.2 |
| 23 | 640.8 | 658.6 | +17.9 |
| 24 | 702.3 | 716.9 | +14.6 |
| 25 | 727.8 | 739.0 | +11.2 |
| 26 | 771.7 | 778.5 | +6.8 |
| 27 | 778.9 | 789.4 | +10.4 |
| 28 | 785.9 | 792.2 | +6.3 |
| 29 | 817.8 | 831.6 | +13.9 |
| 30 | 839.0 | 851.3 | +12.3 |
| 31 | 841.6 | 856.3 | +14.7 |
| 32 | 865.1 | 888.5 | +23.4 |
| 33 | 889.3 | 902.1 | +12.7 |
| 34 | 913.8 | 942.9 | +29.1 |
| 35 | 960.7 | 982.6 | +21.9 |
| 36 | 969.4 | 988.4 | +19.0 |
| 37 | 970.4 | 1004.3 | +33.9 |
| 38 | 981.4 | 1013.1 | +31.8 |
| 39 | 1010.5 | 1016.8 | +6.3 |
| 40 | 1018.7 | 1027.6 | +9.0 |
| 41 | 1081.1 | 1094.3 | +13.2 |
| 42 | 1107.7 | 1117.4 | +9.7 |
| 43 | 1138.1 | 1144.9 | +6.8 |
| 44 | 1169.7 | 1162.4 | -7.4 |
| 45 | 1184.7 | 1185.5 | +0.8 |
| 46 | 1194.1 | 1202.7 | +8.6 |
| 47 | 1209.2 | 1213.3 | +4.1 |
| 48 | 1224.6 | 1225.4 | +0.8 |
| 49 | 1237.0 | 1239.9 | +2.9 |
| 50 | 1269.7 | 1272.9 | +3.2 |
| 51 | 1284.1 | 1296.4 | +12.3 |
| 52 | 1315.5 | 1298.7 | -16.7 |
| 53 | 1355.2 | 1351.6 | -3.6 |
| 54 | 1366.6 | 1377.3 | +10.7 |
| 55 | 1422.7 | 1407.2 | -15.5 |
| 56 | 1428.8 | 1432.9 | +4.1 |
| 57 | 1444.7 | 1469.3 | +24.6 |
| 58 | 1463.7 | 1478.9 | +15.2 |
| 59 | 1477.8 | 1491.3 | +13.5 |
| 60 | 1488.8 | 1512.6 | +23.8 |
| 61 | 1511.7 | 1522.6 | +10.9 |
| 62 | 1514.6 | 1524.2 | +9.5 |
| 63 | 1521.3 | 1539.9 | +18.6 |
| 64 | 1534.5 | 1554.0 | +19.4 |
| 65 | 1540.0 | 1564.2 | +24.1 |
| 66 | 1615.8 | 1640.9 | +25.1 |
| 67 | 1636.3 | 1670.8 | +34.6 |
| 68 | 1641.0 | 1680.8 | +39.7 |
| 69 | 1661.5 | 1696.9 | +35.4 |
| 70 | 1680.8 | 1730.3 | +49.5 |
| 71 | 3024.6 | 3060.7 | +36.1 |
| 72 | 3084.5 | 3132.5 | +48.0 |
| 73 | 3135.4 | 3181.1 | +45.8 |
| 74 | 3158.2 | 3201.2 | +43.0 |
| 75 | 3176.5 | 3220.6 | +44.1 |
| 76 | 3181.5 | 3224.8 | +43.3 |
| 77 | 3187.6 | 3231.2 | +43.6 |
| 78 | 3195.0 | 3238.4 | +43.3 |
| 79 | 3206.8 | 3249.5 | +42.8 |
| 80 | 3218.6 | 3264.2 | +45.5 |
| 81 | 3234.5 | 3277.5 | +43.0 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 17:49:40 → 2026-10-08 20:40:19, 10238 s, peak 7.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest